trisodium 4-[[5-[[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate

Systemtic Name: trisodium 4-[[5-[[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Openeye Name: trisodium 4-[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonato-phenyl]azo-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate CAS Name: trisodium 4-[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]azo-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate IUPAC Name: trisodium 4-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Traditional Name: trisodium 4-[5-[(4,6-dichloro-s-triazin-2-yl)amino]-2-sulfonato-phenyl]azo-5-keto-1-(4-sulfonatophenyl)-2-pyrazoline-3-carboxylate Formula: C19H9Cl2N8Na3O9S2 MolecularWeight: 697.32827

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)[O-])N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)[O-])N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C19H12Cl2N8O9S2.3Na/c20-17-23-18(21)25-19(24-17)22-8-1-6-12(40(36,37)38)11(7-8)26-27-13-14(16(31)32)28-29(15(13)30)9-2-4-10(5-3-9)39(33,34)35;;;/h1-7,13H,(H,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25);;;/q;3*+1/p-3